Molecule

ID:115632

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₃
Molecular Mass
234.2114
Exact Mass
234.0752902
Charge
0
InChI
InChI=1S/C10H10N4O3/c1-5-3-8(15)13-10(12-5)14-6(2)7(4-11-14)9(16)17/h3-4H,1-2H3,(H,16,17)(H,12,13,15)
InChIKey
SOUCIWRYGSLIPW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]c(n1)n1ncc(c1C)C(=O)O
Isomeric Smiles
c1(n2c(c(cn2)C(=O)O)C)[nH]c(=O)cc(n1)C
Calculated Properties
JChem
Acid pKa
3.24508
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.3435996
LogD (pH = 7.4)
-3.5377295
Log P
-0.09835197
Molar Refractivity
71.4161
Polarizability
21.543745
Polar Surface Area
96.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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